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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH2CHCHO (Acrolein)
1A' CS trans
1910171554
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 INChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N
B1B95/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1312 |
-0.7656 |
0.0000 |
|
-0.5120 |
-0.5841 |
0.0000 |
| C2 |
0.0000 |
0.7392 |
0.0000 |
|
0.5741 |
0.4656 |
0.0000 |
| C3 |
1.1938 |
1.3380 |
0.0000 |
|
0.2873 |
1.7700 |
0.0000 |
| O4 |
-1.2165 |
-1.3847 |
0.0000 |
|
-0.3093 |
-1.8171 |
0.0000 |
| H5 |
0.8621 |
-1.2893 |
0.0000 |
|
-1.5444 |
-0.1426 |
0.0000 |
| H6 |
-0.9316 |
1.3176 |
0.0000 |
|
1.6102 |
0.1063 |
0.0000 |
| H7 |
1.3060 |
2.4268 |
0.0000 |
|
1.0623 |
2.5430 |
0.0000 |
| H8 |
2.1203 |
0.7532 |
0.0000 |
|
-0.7505 |
2.1212 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5105 |
2.4861 |
1.2495 |
1.1229 |
2.2317 |
3.5010 |
2.7158 |
| C2 |
1.5105 |
|
1.3356 |
2.4476 |
2.2041 |
1.0966 |
2.1340 |
2.1203 |
| C3 |
2.4861 |
1.3356 |
| 3.6364 |
2.6482 |
2.1256 |
1.0945 |
1.0957 |
| O4 |
1.2495 |
2.4476 |
3.6364 |
| 2.0808 |
2.7173 |
4.5707 |
3.9630 |
| H5 |
1.1229 |
2.2041 |
2.6482 |
2.0808 |
| 3.1644 |
3.7426 |
2.3989 |
| H6 |
2.2317 |
1.0966 |
2.1256 |
2.7173 |
3.1644 |
| 2.4975 |
3.1037 |
| H7 |
3.5010 |
2.1340 |
1.0945 |
4.5707 |
3.7426 |
2.4975 |
| 1.8612 |
| H8 |
2.7158 |
2.1203 |
1.0957 |
3.9630 |
2.3989 |
3.1037 |
1.8612 |
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Maximum atom distance is 4.5707Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.624 |
|
C2 |
C1 |
O4 |
124.686 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.853 |
|
C2 |
C1 |
H5 |
112.820 |
|
C2 |
C3 |
H7 |
122.526 |
|
C2 |
C3 |
H8 |
121.095 |
|
C3 |
C2 |
H6 |
121.523 |
|
O4 |
C1 |
H5 |
122.494 |
|
H7 |
C3 |
H8 |
116.379 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.